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Omadacycline Impurity 12

CAT: 1299-RM-O542012-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O542012-01Size:10 mg
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CAS Number
2272886-37-8
Synonyms
(4S,4aS,5aR,12aS) -4,7-bis (dimethylamino) -3,10,12,12a-tetrahydroxy-9- ((1-neopentylureido) methyl) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C30H41N5O8
Molecular Weight
599.69
Target Alternative Name
Omadacycline
Product Name Synonym
(4S,4aS,5aR,12aS) -4,7-bis (dimethylamino) -3,10,12,12a-tetrahydroxy-9- ((1-neopentylureido) methyl) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Chemical Information

Omadacycline carboxamide impurity
CAS Number2272886-37-8
PubChem CID171395057
IUPAC Name(4S,4aS,5aR,12aR)-9-[[carbamoyl(2,2-dimethylpropyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC30H41N5O8
Molecular Weight599.7
XLogP1.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity1270
SMILES
CC(C)(C)CN(CC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C)C(=O)N
InChI
InChI=1S/C30H41N5O8/c1-29(2,3)12-35(28(32)42)11-14-10-17(33(4)5)15-8-13-9-16-21(34(6)7)24(38)20(27(31)41)26(40)30(16,43)25(39)18(13)23(37)19(15)22(14)36/h10,13,16,21,36-37,40,43H,8-9,11-12H2,1-7H3,(H2,31,41)(H2,32,42)/t13-,16-,21-,30-/m0/s1
InChIKey
CGQYJKXZZKYYMV-FFZZNXTBSA-N
Chemical Structure
2D Structure
2D structure of Omadacycline carboxamide impurity
CAS: 2272886-37-8
CID: 171395057
Formula: C30H41N5O8
MW: 599.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.7
XLogP31.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass599.29551328
Monoisotopic Mass599.29551328
Topological Polar Surface Area211 Ų
Heavy Atom Count43
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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